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2020

Improved predictive tools for structural properties of metal-organic frameworks

Choudhuri, I. & Truhlar, D. G., Jan 1 2020, In : Molecules. 25, 7, 1552.

Research output: Contribution to journalArticle

Open Access
2019

HLE17: An Efficient Way to Predict Band Gaps of Complex Materials

Choudhuri, I. & Truhlar, D. G., Jun 18 2019, In : Journal of Physical Chemistry C. 123, 28, p. 17416-17424 9 p.

Research output: Contribution to journalArticle

2 Scopus citations
2018

Ferromagnetism and Half-Metallicity in a High-Band-Gap Hexagonal Boron Nitride System

Choudhuri, I. & Pathak, B., Jan 5 2018, In : ChemPhysChem. 19, 1, p. 153-161 9 p.

Research output: Contribution to journalArticle

7 Scopus citations

High Curie temperature and half-metallicity in an atomically thin main group-based boron phosphide system: long range ferromagnetism

Bhattacharyya, G., Choudhuri, I. & Pathak, B., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 35, p. 22877-22889 13 p.

Research output: Contribution to journalArticle

9 Scopus citations
2017

Band gap opening in stanene induced by patterned B-N doping

Garg, P., Choudhuri, I., Mahata, A. & Pathak, B., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 5, p. 3660-3669 10 p.

Research output: Contribution to journalArticle

22 Scopus citations

Effect on catecholase activity and interaction with biomolecules of metal complexes containing differently tuned 5-substituted ancillary tetrazolato ligands

Saha, M., Malviya, N., Das, M., Choudhuri, I., Mobin, S. M., Pathak, B. & Mukhopadhyay, S., Jan 1 2017, In : Polyhedron. 121, p. 155-171 17 p.

Research output: Contribution to journalArticle

5 Scopus citations

Ferromagnetism and Half-Metallicity in Atomically Thin Holey Nitrogenated Graphene Based Systems

Choudhuri, I. & Pathak, B., Sep 6 2017, In : ChemPhysChem. 18, 17, p. 2336-2346 11 p.

Research output: Contribution to journalArticle

8 Scopus citations

Room-Temperature Magneto-dielectric Effect in LaGa0.7Fe0.3O3+γ; Origin and Impact of Excess Oxygen

Rai, H. M., Singh, P., Saxena, S. K., Mishra, V., Warshi, M. K., Kumar, R., Rajput, P., Sagdeo, A., Choudhuri, I., Pathak, B. & Sagdeo, P. R., Apr 3 2017, In : Inorganic chemistry. 56, 7, p. 3809-3819 11 p.

Research output: Contribution to journalArticle

8 Scopus citations

Semiconducting phase in borophene: Role of defect and strain

Bhattacharyya, G., Mahata, A., Choudhuri, I. & Pathak, B., Sep 11 2017, In : Journal of Physics D: Applied Physics. 50, 40, 405103.

Research output: Contribution to journalArticle

4 Scopus citations

Stanene based gas sensors: Effect of spin-orbit coupling

Garg, P., Choudhuri, I. & Pathak, B., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 46, p. 31325-31334 10 p.

Research output: Contribution to journalArticle

23 Scopus citations
2016

An atomically thin ferromagnetic half-metallic pyrazine-fused Mn-porphyrin sheet: A slow spin relaxation system

Kumar, S., Choudhuri, I. & Pathak, B., Jan 1 2016, In : Journal of Materials Chemistry C. 4, 38, p. 9069-9077 9 p.

Research output: Contribution to journalArticle

13 Scopus citations

Catalytic hydrogenation of CO2 by manganese complexes: Role of π-acceptor ligands

Rawat, K. S., Mahata, A., Choudhuri, I. & Pathak, B., Aug 4 2016, In : Journal of Physical Chemistry C. 120, 30, p. 16478-16488 11 p.

Research output: Contribution to journalArticle

24 Scopus citations

Copper complexes with a flexible piperazinyl arm: nuclearity driven catecholase activity and interactions with biomolecules

Das, M., Mandal, P., Malviya, N., Choudhuri, I., Charmier, M. A. J., Morgado, S., Mobin, S. M., Pathak, B. & Mukhopadhyay, S., Dec 16 2016, In : Journal of Coordination Chemistry. 69, 24, p. 3619-3637 19 p.

Research output: Contribution to journalArticle

7 Scopus citations

Cuboctahedral: Vs. octahedral platinum nanoclusters: Insights into the shape-dependent catalytic activity for fuel cell applications

Mahata, A., Rawat, K. S., Choudhuri, I. & Pathak, B., Jan 1 2016, In : Catalysis Science and Technology. 6, 21, p. 7913-7923 11 p.

Research output: Contribution to journalArticle

12 Scopus citations

Fe doped LaGaO3: Good white light emitters

Singh, P., Choudhuri, I., Rai, H. M., Mishra, V., Kumar, R., Pathak, B., Sagdeo, A. & Sagdeo, P. R., Jan 1 2016, In : RSC Advances. 6, 102, p. 100230-100238 9 p.

Research output: Contribution to journalArticle

19 Scopus citations

Hexagonal Planar CdS Monolayer Sheet for Visible Light Photocatalysis

Garg, P., Kumar, S., Choudhuri, I., Mahata, A. & Pathak, B., Apr 21 2016, In : Journal of Physical Chemistry C. 120, 13, p. 7052-7060 9 p.

Research output: Contribution to journalArticle

61 Scopus citations

Lewis Acid-Base Adducts for Improving the Selectivity and Sensitivity of Graphene Based Gas Sensors

Choudhuri, I., Sadhukhan, D., Garg, P., Mahata, A. & Pathak, B., Apr 22 2016, In : ACS Sensors. 1, 4, p. 451-459 9 p.

Research output: Contribution to journalArticle

17 Scopus citations

Metal-free half-metallicity in a high energy phase C-doped gh-C34 system: a high Curie temperature planar system

Choudhuri, I., Bhattacharyya, G., Kumar, S. & Pathak, B., Jan 1 2016, In : Journal of Materials Chemistry C. 4, 48, p. 11530-11539 10 p.

Research output: Contribution to journalArticle

18 Scopus citations

N-Heterocylic Carbene-Based Mn Electrocatalyst for Two-Electron CO2 Reduction over Proton Reduction

Rawat, K. S., Mahata, A., Choudhuri, I. & Pathak, B., Apr 28 2016, In : Journal of Physical Chemistry C. 120, 16, p. 8821-8831 11 p.

Research output: Contribution to journalArticle

22 Scopus citations

Octahedral Ni-nanocluster (Ni 85) for Efficient and Selective Reduction of Nitric Oxide (NO) to Nitrogen (N 2)

Mahata, A., Rawat, K. S., Choudhuri, I. & Pathak, B., May 9 2016, In : Scientific reports. 6, 25590.

Research output: Contribution to journalArticle

Open Access
8 Scopus citations

Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH4)3

Choudhuri, I., Mahata, A., Rawat, K. S. & Pathak, B., Oct 1 2016, In : Journal of Chemical Sciences. 128, 10, p. 1651-1662 12 p.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations

Single-layered platinum nanocage: A highly selective and efficient catalyst for fuel cells

Mahata, A., Rawat, K. S., Choudhuri, I. & Pathak, B., Jan 1 2016, In : Journal of Materials Chemistry A. 4, 33, p. 12756-12767 12 p.

Research output: Contribution to journalArticle

26 Scopus citations

TM@gt-C3N3 monolayers: High-temperature ferromagnetism and high anisotropy

Choudhuri, I., Garg, P. & Pathak, B., Jan 1 2016, In : Journal of Materials Chemistry C. 4, 35, p. 8253-8262 10 p.

Research output: Contribution to journalArticle

13 Scopus citations

Transition-metal embedded carbon nitride monolayers: High-temperature ferromagnetism and half-metallicity

Choudhuri, I., Kumar, S., Mahata, A., Rawat, K. S. & Pathak, B., Aug 7 2016, In : Nanoscale. 8, 29, p. 14117-14126 10 p.

Research output: Contribution to journalArticle

29 Scopus citations
2015

A cuboctahedral platinum (Pt79) nanocluster enclosed by well defined facets favours di-sigma adsorption and improves the reaction kinetics for methanol fuel cells

Mahata, A., Choudhuri, I. & Pathak, B., Aug 28 2015, In : Nanoscale. 7, 32, p. 13438-13451 14 p.

Research output: Contribution to journalArticle

11 Scopus citations

B-N@Graphene: Highly Sensitive and Selective Gas Sensor

Choudhuri, I., Patra, N., Mahata, A., Ahuja, R. & Pathak, B., Nov 5 2015, In : Journal of Physical Chemistry C. 119, 44, p. 24827-24836 10 p.

Research output: Contribution to journalArticle

60 Scopus citations

Targeted water soluble copper-tetrazolate complexes: Interactions with biomolecules and catecholase like activities

Saha, M., Das, M., Nasani, R., Choudhuri, I., Yousufuddin, M., Nayek, H. P., Shaikh, M. M., Pathak, B. & Mukhopadhyay, S., Jan 1 2015, In : Dalton Transactions. 44, 46, p. 20154-20167 14 p.

Research output: Contribution to journalArticle

37 Scopus citations
2014

Additives in protic-hydridic hydrogen storage compounds: A molecular study

Choudhuri, I., Mahata, A. & Pathak, B., 2014, In : RSC Advances. 4, 95, p. 52785-52795 11 p.

Research output: Contribution to journalArticle

1 Scopus citations

Direct vs. Indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: A density functional study

Mahata, A., Rai, R. K., Choudhuri, I., Singh, S. K. & Pathak, B., Nov 13 2014, In : Physical Chemistry Chemical Physics. 16, 47, p. 26365-26374 10 p.

Research output: Contribution to journalArticle

54 Scopus citations